3-(bromomethyl)thiane

C6H11BrS — CID 19807724

IUPAC3-(bromomethyl)thiane
SMILESBrCC1CCCSC1
InChIInChI=1S/C6H11BrS/c7-4-6-2-1-3-8-5-6/h6H,1-5H2
InChIKeyYXCCLLOXOQRJHZ-UHFFFAOYSA-N
MW195.12 g/mol
LogP2.52
Rot. Bonds1

About 3-(bromomethyl)thiane

3-(bromomethyl)thiane (PubChem CID 19807724) has the molecular formula C6H11BrS and a molecular weight of 195.12 g/mol. Its IUPAC name is 3-(bromomethyl)thiane.

Molecular Properties

Compound Name3-(bromomethyl)thiane
PubChem CID19807724
Molecular FormulaC6H11BrS
Molecular Weight195.12 g/mol
Exact Mass193.98
IUPAC Name3-(bromomethyl)thiane
SMILESBrCC1CCCSC1
InChIInChI=1S/C6H11BrS/c7-4-6-2-1-3-8-5-6/h6H,1-5H2
InChIKeyYXCCLLOXOQRJHZ-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.12
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)thiane?
The IUPAC name of 3-(bromomethyl)thiane (CID 19807724) is 3-(bromomethyl)thiane.
What is the SMILES notation for 3-(bromomethyl)thiane?
The canonical SMILES for 3-(bromomethyl)thiane is BrCC1CCCSC1.
What is the InChIKey of 3-(bromomethyl)thiane?
The InChIKey is YXCCLLOXOQRJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS/c7-4-6-2-1-3-8-5-6/h6H,1-5H2.
What are the key properties of 3-(bromomethyl)thiane?
3-(bromomethyl)thiane has a molecular weight of 195.12 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)thiane is sourced from PubChem (CID 19807724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).